1-[2-(dimethylamino)ethyl]-N,3-dimethyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 480274
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(n(nc(c1)C)CCN(C)C)C(=O)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: CN(CCn1nc(cc1C(=O)N(Cc1ccc(cc1)n1cccn1)C)C)C
• InChI: InChI=1S/C20H26N6O/c1-16-14-19(26(22-16)13-12-23(2)3)20(27)24(4)15-17-6-8-18(9-7-17)25-11-5-10-21-25/h5-11,14H,12-13,15H2,1-4H3
• InChIKey: OYVPQKPSXSGBMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-N,3-dimethyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-N,5-dimethyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}pyrazole-3-carboxamide
• 别名: 1-[2-(dimethylamino)ethyl]-N,3-dimethyl-N-[4-(1H-pyrazol-1-yl)benzyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1331831
• LogD (pH = 7.4): 0.6389968
• Log P: 1.5794058
• 摩尔折射率: 119.2956 cm^3
• 极化性: 40.8997 Å^3
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.47
• LOG S: -2.27
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 7